BDBM50254772 CHEMBL4061621

SMILES: CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cc(C(=O)NC(C)(C)c2ncon2)c(=O)n(C)c1)-c1ccc(F)cc1

InChI Key: InChIKey=DTZUFBVYAQFHSP-UHFFFAOYSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50254772   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50254772 (CHEMBL4061621) Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cc(C(=O)NC(C)(C)c2ncon2)c(=O)n(C)c1)-c1ccc(F)cc1 Show InChI InChI=1S/C30H26F4N6O5/c1-29(2,28-36-14-44-39-28)38-24(41)20-11-16(13-40(4)27(20)43)18-12-19-22(25(42)35-3)23(15-5-7-17(31)8-6-15)45-26(19)37-21(18)9-10-30(32,33)34/h5-8,11-14H,9-10H2,1-4H3,(H,35,42)(H,38,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, Connecticut 06492, United States. Curated by ChEMBL					Assay Description Competitive inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				ACS Med Chem Lett 8: 771-774 (2017) Article DOI: 10.1021/acsmedchemlett.7b00211 BindingDB Entry DOI: 10.7270/Q2KK9F7P
					More data for this Ligand-Target Pair